tert-butyl 3-(3,4-dichlorophenyl)-1,2-thiazole-5-carboxylate

C14H13Cl2NO2S — CID 116688231

IUPACtert-butyl 3-(3,4-dichlorophenyl)-1,2-thiazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)ns1
InChIInChI=1S/C14H13Cl2NO2S/c1-14(2,3)19-13(18)12-7-11(17-20-12)8-4-5-9(15)10(16)6-8/h4-7H,1-3H3
InChIKeyLZAANDYFLPYHIB-UHFFFAOYSA-N
MW330.24 g/mol
LogP5.07
Rot. Bonds2

About tert-butyl 3-(3,4-dichlorophenyl)-1,2-thiazole-5-carboxylate

tert-butyl 3-(3,4-dichlorophenyl)-1,2-thiazole-5-carboxylate (PubChem CID 116688231) has the molecular formula C14H13Cl2NO2S and a molecular weight of 330.24 g/mol. Its IUPAC name is tert-butyl 3-(3,4-dichlorophenyl)-1,2-thiazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,4-dichlorophenyl)-1,2-thiazole-5-carboxylate
PubChem CID116688231
Molecular FormulaC14H13Cl2NO2S
Molecular Weight330.24 g/mol
Exact Mass329.00
IUPAC Nametert-butyl 3-(3,4-dichlorophenyl)-1,2-thiazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)ns1
InChIInChI=1S/C14H13Cl2NO2S/c1-14(2,3)19-13(18)12-7-11(17-20-12)8-4-5-9(15)10(16)6-8/h4-7H,1-3H3
InChIKeyLZAANDYFLPYHIB-UHFFFAOYSA-N
XLogP5.07
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.24
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-Dichlorophenyl)-1,2-thiazole-5-carboxylic acid
CID 65813927
3-(3-Chlorophenyl)-1,2-thiazole-5-carboxylic acid
CID 13073230
Ethyl 3-phenylisothiazole-5-carboxylate
CID 11195656
Methyl 3-phenyl-1,2-thiazole-5-carboxylate
CID 13723255
Methyl 4-chloro-3-phenyl-1,2-thiazole-5-carboxylate
CID 13802141
Methyl 4-chloro-3-(3-chlorophenyl)-1,2-thiazole-5-carboxylate
CID 13802142
[(1R)-1-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]ethyl] acetate
CID 44603814
3-(3-Chloro-2-fluorophenyl)-1,2-thiazole-5-carboxylic acid
CID 82808418
Tert-butyl 3-(4-fluorophenyl)-1,2-thiazole-5-carboxylate
CID 113552530
Tert-butyl 3-(2-chloro-4-fluorophenyl)-1,2-thiazole-5-carboxylate
CID 116688223
Tert-butyl 3-(3,5-difluorophenyl)-1,2-thiazole-5-carboxylate
CID 116688225
Tert-butyl 3-(2,4-difluorophenyl)-1,2-thiazole-5-carboxylate
CID 116688226

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,4-dichlorophenyl)-1,2-thiazole-5-carboxylate?
The IUPAC name of tert-butyl 3-(3,4-dichlorophenyl)-1,2-thiazole-5-carboxylate (CID 116688231) is tert-butyl 3-(3,4-dichlorophenyl)-1,2-thiazole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,4-dichlorophenyl)-1,2-thiazole-5-carboxylate?
The canonical SMILES for tert-butyl 3-(3,4-dichlorophenyl)-1,2-thiazole-5-carboxylate is CC(C)(C)OC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)ns1.
What is the InChIKey of tert-butyl 3-(3,4-dichlorophenyl)-1,2-thiazole-5-carboxylate?
The InChIKey is LZAANDYFLPYHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO2S/c1-14(2,3)19-13(18)12-7-11(17-20-12)8-4-5-9(15)10(16)6-8/h4-7H,1-3H3.
What are the key properties of tert-butyl 3-(3,4-dichlorophenyl)-1,2-thiazole-5-carboxylate?
tert-butyl 3-(3,4-dichlorophenyl)-1,2-thiazole-5-carboxylate has a molecular weight of 330.24 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,4-dichlorophenyl)-1,2-thiazole-5-carboxylate is sourced from PubChem (CID 116688231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).